GENERAL INFO

Title: 000239669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -627.251341534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0081 1.9244 0.0513 1.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1387 -78.1804 -86.1293 10.9280 5.0839 2.3882

JOB |

Energies

Energy Value Units
SCF Done: -627.251373296 Eh
Zero-point correction 0.204092 Eh
Thermal correction to Energy 0.216580 Eh
Thermal correction to Enthalpy 0.217525 Eh
Thermal correction to Gibbs Free Energy 0.164405 Eh
Sum of electronic and zero-point Energies -627.047282 Eh
Sum of electronic and thermal Energies -627.034793 Eh
Sum of electronic and thermal Enthalpies -627.033849 Eh
Sum of electronic and thermal Free Energies -627.086968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0060 1.8809 0.4110 1.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6421 -77.9389 -87.0143 -11.9200 2.5354 0.4220

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